5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

C23H29N3OS — CID 11654110

IUPAC5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESCCCCCCCNCc1ccc2[nH]c(C(N)=O)c(Sc3ccccc3)c2c1
InChIInChI=1S/C23H29N3OS/c1-2-3-4-5-9-14-25-16-17-12-13-20-19(15-17)22(21(26-20)23(24)27)28-18-10-7-6-8-11-18/h6-8,10-13,15,25-26H,2-5,9,14,16H2,1H3,(H2,24,27)
InChIKeyDAAPUDXKYYZXKS-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.48
Rot. Bonds11

About 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide

5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (PubChem CID 11654110) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
PubChem CID11654110
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
SMILESCCCCCCCNCc1ccc2[nH]c(C(N)=O)c(Sc3ccccc3)c2c1
InChIInChI=1S/C23H29N3OS/c1-2-3-4-5-9-14-25-16-17-12-13-20-19(15-17)22(21(26-20)23(24)27)28-18-10-7-6-8-11-18/h6-8,10-13,15,25-26H,2-5,9,14,16H2,1H3,(H2,24,27)
InChIKeyDAAPUDXKYYZXKS-UHFFFAOYSA-N
XLogP5.48
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylsulfanyl-5-(propylaminomethyl)-1H-indole-2-carboxamide;hydrochloride
CID 76850758
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756822
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
6-[[[2-fluoro-6-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
CID 142756817
3-[5-(butylaminomethyl)-1H-indol-2-yl]-1H-indazole-6-carboxamide
CID 136612612
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513808
N'-hydroxy-4-[(octylamino)methyl]pyridine-2-carboximidamide
CID 136920360

Frequently Asked Questions

What is the IUPAC name of 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The IUPAC name of 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide (CID 11654110) is 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is CCCCCCCNCc1ccc2[nH]c(C(N)=O)c(Sc3ccccc3)c2c1.
What is the InChIKey of 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
The InChIKey is DAAPUDXKYYZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-2-3-4-5-9-14-25-16-17-12-13-20-19(15-17)22(21(26-20)23(24)27)28-18-10-7-6-8-11-18/h6-8,10-13,15,25-26H,2-5,9,14,16H2,1H3,(H2,24,27).
What are the key properties of 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide?
5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide has a molecular weight of 395.57 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(heptylamino)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide is sourced from PubChem (CID 11654110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).