[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride

C50H58Cl2N6O5 — CID 71665220

IUPAC[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CCCCCC(=O)NCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1ccc2oc3cc(=[N+](CC)CC)ccc-3c(C#N)c2c1.[Cl-]
InChIInChI=1S/C50H57ClN6O5.ClH/c1-6-55(7-2)38-20-23-40-44(33-52)43-29-37(21-25-46(43)62-47(40)30-38)56(8-3)28-14-9-11-15-48(58)53-26-12-10-13-27-54-49(59)32-41-34(4)57(45-24-22-39(61-5)31-42(41)45)50(60)35-16-18-36(51)19-17-35;/h16-25,29-31H,6-15,26-28,32H2,1-5H3,(H-,53,54,58,59);1H
InChIKeyWNFKBRBEBUFVBH-UHFFFAOYSA-N
MW893.96 g/mol
LogP5.87
Rot. Bonds20

About [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride

[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride (PubChem CID 71665220) has the molecular formula C50H58Cl2N6O5 and a molecular weight of 893.96 g/mol. Its IUPAC name is [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride
PubChem CID71665220
Molecular FormulaC50H58Cl2N6O5
Molecular Weight893.96 g/mol
Exact Mass892.38
IUPAC Name[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CCCCCC(=O)NCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1ccc2oc3cc(=[N+](CC)CC)ccc-3c(C#N)c2c1.[Cl-]
InChIInChI=1S/C50H57ClN6O5.ClH/c1-6-55(7-2)38-20-23-40-44(33-52)43-29-37(21-25-46(43)62-47(40)30-38)56(8-3)28-14-9-11-15-48(58)53-26-12-10-13-27-54-49(59)32-41-34(4)57(45-24-22-39(61-5)31-42(41)45)50(60)35-16-18-36(51)19-17-35;/h16-25,29-31H,6-15,26-28,32H2,1-5H3,(H-,53,54,58,59);1H
InChIKeyWNFKBRBEBUFVBH-UHFFFAOYSA-N
XLogP5.87
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.96
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 158268267
[9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 158163410
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
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-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
CID 159846124
7-[[2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]-N,N-diethylheptanamide
CID 67563519
8-[[2-(1-benzoyl-5-methoxy-2-methylindol-3-yl)acetyl]amino]-N,N-dibutyloctanamide
CID 67563567
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-(4-fluorophenyl)ethyl]acetamide
CID 4857725

Frequently Asked Questions

What is the IUPAC name of [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride?
The IUPAC name of [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride (CID 71665220) is [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride is CCN(CCCCCC(=O)NCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)c1ccc2oc3cc(=[N+](CC)CC)ccc-3c(C#N)c2c1.[Cl-].
What is the InChIKey of [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride?
The InChIKey is WNFKBRBEBUFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57ClN6O5.ClH/c1-6-55(7-2)38-20-23-40-44(33-52)43-29-37(21-25-46(43)62-47(40)30-38)56(8-3)28-14-9-11-15-48(58)53-26-12-10-13-27-54-49(59)32-41-34(4)57(45-24-22-39(61-5)31-42(41)45)50(60)35-16-18-36(51)19-17-35;/h16-25,29-31H,6-15,26-28,32H2,1-5H3,(H-,53,54,58,59);1H.
What are the key properties of [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride?
[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride has a molecular weight of 893.96 g/mol, XLogP of 5.87, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 71665220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).