N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide

C30H40ClN5O3 — CID 54404871

IUPACN-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCCNC(=O)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C30H40ClN5O3/c1-35-20-24(22-9-5-6-10-27(22)35)30(38)33-13-7-3-4-8-14-36-15-11-21(12-16-36)19-34-29(37)23-17-25(31)26(32)18-28(23)39-2/h5-6,9-10,17-18,20-21H,3-4,7-8,11-16,19,32H2,1-2H3,(H,33,38)(H,34,37)
InChIKeyVPZFNKVZMIAEJK-UHFFFAOYSA-N
MW554.14 g/mol
LogP4.85
Rot. Bonds12

About N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide

N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide (PubChem CID 54404871) has the molecular formula C30H40ClN5O3 and a molecular weight of 554.14 g/mol. Its IUPAC name is N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
PubChem CID54404871
Molecular FormulaC30H40ClN5O3
Molecular Weight554.14 g/mol
Exact Mass553.28
IUPAC NameN-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCCNC(=O)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C30H40ClN5O3/c1-35-20-24(22-9-5-6-10-27(22)35)30(38)33-13-7-3-4-8-14-36-15-11-21(12-16-36)19-34-29(37)23-17-25(31)26(32)18-28(23)39-2/h5-6,9-10,17-18,20-21H,3-4,7-8,11-16,19,32H2,1-2H3,(H,33,38)(H,34,37)
InChIKeyVPZFNKVZMIAEJK-UHFFFAOYSA-N
XLogP4.85
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.14
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide with MolForge

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[[1-[6-(1-methylindol-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
CID 10029792
N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
CID 54330977
4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide
CID 54560381
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
CID 22941690
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
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-[6-(2-methyl-1-benzofuran-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
CID 70075432
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide?
The IUPAC name of N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide (CID 54404871) is N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCCNC(=O)c2cn(C)c3ccccc23)CC1.
What is the InChIKey of N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide?
The InChIKey is VPZFNKVZMIAEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O3/c1-35-20-24(22-9-5-6-10-27(22)35)30(38)33-13-7-3-4-8-14-36-15-11-21(12-16-36)19-34-29(37)23-17-25(31)26(32)18-28(23)39-2/h5-6,9-10,17-18,20-21H,3-4,7-8,11-16,19,32H2,1-2H3,(H,33,38)(H,34,37).
What are the key properties of N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide?
N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide has a molecular weight of 554.14 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide is sourced from PubChem (CID 54404871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).