2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide

C30H26ClN3O4 — CID 143691175

IUPAC2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide
SMILES[H]/N=C(/C(=O)c1cc(-c2ccc(C(=O)NC)c(Cl)c2)cc2c1OCC=C2)C(CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H26ClN3O4/c1-33-30(37)23-9-8-17(14-25(23)31)19-11-18-5-4-10-38-29(18)24(13-19)28(36)27(32)21(16-35)12-20-15-34-26-7-3-2-6-22(20)26/h2-9,11,13-15,21,32,34-35H,10,12,16H2,1H3,(H,33,37)/b32-27+
InChIKeyHEHLSNGLIJKOGW-QVAGMWBUSA-N
MW528.01 g/mol
LogP5.31
Rot. Bonds8

About 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide

2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide (PubChem CID 143691175) has the molecular formula C30H26ClN3O4 and a molecular weight of 528.01 g/mol. Its IUPAC name is 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide
PubChem CID143691175
Molecular FormulaC30H26ClN3O4
Molecular Weight528.01 g/mol
Exact Mass527.16
IUPAC Name2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide
SMILES[H]/N=C(/C(=O)c1cc(-c2ccc(C(=O)NC)c(Cl)c2)cc2c1OCC=C2)C(CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C30H26ClN3O4/c1-33-30(37)23-9-8-17(14-25(23)31)19-11-18-5-4-10-38-29(18)24(13-19)28(36)27(32)21(16-35)12-20-15-34-26-7-3-2-6-22(20)26/h2-9,11,13-15,21,32,34-35H,10,12,16H2,1H3,(H,33,37)/b32-27+
InChIKeyHEHLSNGLIJKOGW-QVAGMWBUSA-N
XLogP5.31
TPSA115.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-chloro-4-[3-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]sulfamoyl]-4-methoxyphenyl]-N-methylbenzamide
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2-chloro-4-[3-[[4-hydroxy-1-(1H-indol-3-yl)butan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]-N-methylbenzamide
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N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide
CID 24959107
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]-2H-chromene-8-carboxamide
CID 24959109
7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24959837
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CID 25205661
2-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[4-(methylcarbamoyl)phenyl]benzamide
CID 71065384
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786728
1-[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
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N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786662

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide (CID 143691175) is 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide is [H]/N=C(/C(=O)c1cc(-c2ccc(C(=O)NC)c(Cl)c2)cc2c1OCC=C2)C(CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide?
The InChIKey is HEHLSNGLIJKOGW-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H26ClN3O4/c1-33-30(37)23-9-8-17(14-25(23)31)19-11-18-5-4-10-38-29(18)24(13-19)28(36)27(32)21(16-35)12-20-15-34-26-7-3-2-6-22(20)26/h2-9,11,13-15,21,32,34-35H,10,12,16H2,1H3,(H,33,37)/b32-27+.
What are the key properties of 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide?
2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide has a molecular weight of 528.01 g/mol, XLogP of 5.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[8-[3-(hydroxymethyl)-2-imino-4-(1H-indol-3-yl)butanoyl]-2H-chromen-6-yl]-N-methylbenzamide is sourced from PubChem (CID 143691175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).