5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide

C27H29BrN2O6 — CID 145438511

IUPAC5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC(O)O[C@H](CO)C[C@H](O)CO)c1cn(Cc2ccc3ccccc3c2)c2ccc(Br)cc12
InChIInChI=1S/C27H29BrN2O6/c28-20-7-8-25-23(10-20)24(27(35)29-12-26(34)36-22(16-32)11-21(33)15-31)14-30(25)13-17-5-6-18-3-1-2-4-19(18)9-17/h1-10,14,21-22,26,31-34H,11-13,15-16H2,(H,29,35)/t21-,22-,26?/m0/s1
InChIKeyJZVSNRLMVISCMO-PFXBLUCKSA-N
MW557.44 g/mol
LogP2.77
Rot. Bonds11

About 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide

5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide (PubChem CID 145438511) has the molecular formula C27H29BrN2O6 and a molecular weight of 557.44 g/mol. Its IUPAC name is 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide
PubChem CID145438511
Molecular FormulaC27H29BrN2O6
Molecular Weight557.44 g/mol
Exact Mass556.12
IUPAC Name5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC(O)O[C@H](CO)C[C@H](O)CO)c1cn(Cc2ccc3ccccc3c2)c2ccc(Br)cc12
InChIInChI=1S/C27H29BrN2O6/c28-20-7-8-25-23(10-20)24(27(35)29-12-26(34)36-22(16-32)11-21(33)15-31)14-30(25)13-17-5-6-18-3-1-2-4-19(18)9-17/h1-10,14,21-22,26,31-34H,11-13,15-16H2,(H,29,35)/t21-,22-,26?/m0/s1
InChIKeyJZVSNRLMVISCMO-PFXBLUCKSA-N
XLogP2.77
TPSA124.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
CID 118585678
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N-(2,3-dihydroxypropyl)-2-naphthalen-2-ylacetamide
CID 66175171
5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-3-yl]indole-3-carboxamide
CID 145438553
[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate
CID 175264593
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
6-[2-(methylaminooxy)-2-oxoethoxy]-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438420
4-bromo-N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]aniline
CID 126209271
1-benzyl-N-[(2R)-2-hydroxypropyl]-4-oxoquinoline-3-carboxamide
CID 97243081
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 144975031

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide (CID 145438511) is 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide is O=C(NCC(O)O[C@H](CO)C[C@H](O)CO)c1cn(Cc2ccc3ccccc3c2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide?
The InChIKey is JZVSNRLMVISCMO-PFXBLUCKSA-N. The full InChI is InChI=1S/C27H29BrN2O6/c28-20-7-8-25-23(10-20)24(27(35)29-12-26(34)36-22(16-32)11-21(33)15-31)14-30(25)13-17-5-6-18-3-1-2-4-19(18)9-17/h1-10,14,21-22,26,31-34H,11-13,15-16H2,(H,29,35)/t21-,22-,26?/m0/s1.
What are the key properties of 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide?
5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide has a molecular weight of 557.44 g/mol, XLogP of 2.77, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-hydroxy-2-[(2S,4S)-1,4,5-trihydroxypentan-2-yl]oxyethyl]-1-(naphthalen-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 145438511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).