N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide

C56H56ClN5O7 — CID 161421469

IUPACN-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc(=C3c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCCN6CCC5)c(=COO)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C56H56ClN5O7/c1-33-44(45-30-40(67-2)18-20-48(45)62(33)56(65)34-13-16-39(57)17-14-34)31-49(63)58-21-3-4-22-59-55(64)37-15-19-41(38(27-37)32-68-66)50-46-28-35-9-5-23-60-25-7-11-42(51(35)60)53(46)69-54-43-12-8-26-61-24-6-10-36(52(43)61)29-47(50)54/h13-20,27-30,32,66H,3-12,21-26,31H2,1-2H3,(H,58,63)(H,59,64)
InChIKeyVWUHEVXUALAAKR-UHFFFAOYSA-N
MW946.54 g/mol
LogP8.15
Rot. Bonds11

About N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide

N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 161421469) has the molecular formula C56H56ClN5O7 and a molecular weight of 946.54 g/mol. Its IUPAC name is N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide
PubChem CID161421469
Molecular FormulaC56H56ClN5O7
Molecular Weight946.54 g/mol
Exact Mass945.39
IUPAC NameN-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc(=C3c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCCN6CCC5)c(=COO)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C56H56ClN5O7/c1-33-44(45-30-40(67-2)18-20-48(45)62(33)56(65)34-13-16-39(57)17-14-34)31-49(63)58-21-3-4-22-59-55(64)37-15-19-41(38(27-37)32-68-66)50-46-28-35-9-5-23-60-25-7-11-42(51(35)60)53(46)69-54-43-12-8-26-61-24-6-10-36(52(43)61)29-47(50)54/h13-20,27-30,32,66H,3-12,21-26,31H2,1-2H3,(H,58,63)(H,59,64)
InChIKeyVWUHEVXUALAAKR-UHFFFAOYSA-N
XLogP8.15
TPSA134.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.54
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide with MolForge

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Related Compounds

4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 71721998
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
5-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59342784
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
CID 4846586
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclopentylacetamide
CID 1265009
N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 71293802
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 17482058

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide (CID 161421469) is N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc(=C3c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCCN6CCC5)c(=COO)c1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VWUHEVXUALAAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56ClN5O7/c1-33-44(45-30-40(67-2)18-20-48(45)62(33)56(65)34-13-16-39(57)17-14-34)31-49(63)58-21-3-4-22-59-55(64)37-15-19-41(38(27-37)32-68-66)50-46-28-35-9-5-23-60-25-7-11-42(51(35)60)53(46)69-54-43-12-8-26-61-24-6-10-36(52(43)61)29-47(50)54/h13-20,27-30,32,66H,3-12,21-26,31H2,1-2H3,(H,58,63)(H,59,64).
What are the key properties of N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide?
N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 946.54 g/mol, XLogP of 8.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-3-(hydroperoxymethylidene)-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-ylidene)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 161421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).