5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid

C53H51BrN3O5+ — CID 158430329

IUPAC5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid
SMILESCOc1ccc2c(c1)c(CCCC(=O)c1ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(C(=O)O)c1)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C53H50BrN3O5/c1-31-38(42-29-37(61-2)19-21-46(42)57(31)30-32-14-17-36(54)18-15-32)10-3-13-47(58)33-16-20-39(43(26-33)53(59)60)48-44-27-34-8-4-22-55-24-6-11-40(49(34)55)51(44)62-52-41-12-7-25-56-23-5-9-35(50(41)56)28-45(48)52/h14-21,26-29H,3-13,22-25,30H2,1-2H3/p+1
InChIKeyHBOQDIHEIWFJBY-UHFFFAOYSA-O
MW889.91 g/mol
LogP9.11
Rot. Bonds10

About 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid

5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid (PubChem CID 158430329) has the molecular formula C53H51BrN3O5+ and a molecular weight of 889.91 g/mol. Its IUPAC name is 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid.

Molecular Properties

Compound Name5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid
PubChem CID158430329
Molecular FormulaC53H51BrN3O5+
Molecular Weight889.91 g/mol
Exact Mass888.30
IUPAC Name5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid
SMILESCOc1ccc2c(c1)c(CCCC(=O)c1ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(C(=O)O)c1)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C53H50BrN3O5/c1-31-38(42-29-37(61-2)19-21-46(42)57(31)30-32-14-17-36(54)18-15-32)10-3-13-47(58)33-16-20-39(43(26-33)53(59)60)48-44-27-34-8-4-22-55-24-6-11-40(49(34)55)51(44)62-52-41-12-7-25-56-23-5-9-35(50(41)56)28-45(48)52/h14-21,26-29H,3-13,22-25,30H2,1-2H3/p+1
InChIKeyHBOQDIHEIWFJBY-UHFFFAOYSA-O
XLogP9.11
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.91
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid with MolForge

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Related Compounds

4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
1-[4-methylperoxy-3-(3-oxa-23-aza-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)phenyl]propan-1-one
CID 89097737
methyl 4-methyl-2-(3-oxa-23-aza-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 129129728
2-(3-oxa-23-aza-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)-4-propan-2-ylbenzoic acid
CID 153385246
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-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;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-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 131952920
3,6-dichloro-4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 148570144
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
[4-[4-(3-oxa-23-aza-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)phenyl]phenyl]methanamine
CID 53467595
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-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-heptaene
CID 161044350
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid
CID 123244944
6-[hydroxy-[3-(3-oxa-23-aza-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)phenyl]phosphoryl]oxyhexanoic acid
CID 87533770
5-methyl-2-[4-(3-oxa-23-aza-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)phenyl]aniline;2,2,2-trifluoroacetate
CID 162307931

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid?
The IUPAC name of 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid (CID 158430329) is 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid.
What is the SMILES notation for 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid?
The canonical SMILES for 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid is COc1ccc2c(c1)c(CCCC(=O)c1ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(C(=O)O)c1)c(C)n2Cc1ccc(Br)cc1.
What is the InChIKey of 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid?
The InChIKey is HBOQDIHEIWFJBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H50BrN3O5/c1-31-38(42-29-37(61-2)19-21-46(42)57(31)30-32-14-17-36(54)18-15-32)10-3-13-47(58)33-16-20-39(43(26-33)53(59)60)48-44-27-34-8-4-22-55-24-6-11-40(49(34)55)51(44)62-52-41-12-7-25-56-23-5-9-35(50(41)56)28-45(48)52/h14-21,26-29H,3-13,22-25,30H2,1-2H3/p+1.
What are the key properties of 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid?
5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid has a molecular weight of 889.91 g/mol, XLogP of 9.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]butanoyl]-2-(3-oxa-23-aza-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)benzoic acid is sourced from PubChem (CID 158430329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).