N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide

C25H30ClN5O3 — CID 54330977

IUPACN-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCNC(=O)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C25H30ClN5O3/c1-30-15-19(17-5-3-4-6-22(17)30)25(33)28-8-10-31-9-7-16(14-31)13-29-24(32)18-11-20(26)21(27)12-23(18)34-2/h3-6,11-12,15-16H,7-10,13-14,27H2,1-2H3,(H,28,33)(H,29,32)
InChIKeySYIAJLAVUDZGBA-UHFFFAOYSA-N
MW484.00 g/mol
LogP2.90
Rot. Bonds8

About N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide

N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide (PubChem CID 54330977) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
PubChem CID54330977
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC NameN-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCNC(=O)c2cn(C)c3ccccc23)C1
InChIInChI=1S/C25H30ClN5O3/c1-30-15-19(17-5-3-4-6-22(17)30)25(33)28-8-10-31-9-7-16(14-31)13-29-24(32)18-11-20(26)21(27)12-23(18)34-2/h3-6,11-12,15-16H,7-10,13-14,27H2,1-2H3,(H,28,33)(H,29,32)
InChIKeySYIAJLAVUDZGBA-UHFFFAOYSA-N
XLogP2.90
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
CID 54404871
4-amino-5-chloro-2-methoxy-N-[[1-[6-(1-methylindol-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
CID 10029792
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
CID 22941690
4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide
CID 54560381
4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
CID 54547589
4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
CID 54217784
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide?
The IUPAC name of N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide (CID 54330977) is N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCNC(=O)c2cn(C)c3ccccc23)C1.
What is the InChIKey of N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide?
The InChIKey is SYIAJLAVUDZGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-30-15-19(17-5-3-4-6-22(17)30)25(33)28-8-10-31-9-7-16(14-31)13-29-24(32)18-11-20(26)21(27)12-23(18)34-2/h3-6,11-12,15-16H,7-10,13-14,27H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide?
N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 54330977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).