(2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine

C22H27N5 — CID 135291343

IUPAC(2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine
SMILESCC[C@H](C)[C@H](N)CNc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C22H27N5/c1-3-14(2)18(23)13-24-16-8-9-20-21(11-16)27-22(26-20)10-15-12-25-19-7-5-4-6-17(15)19/h4-9,11-12,14,18,24-25H,3,10,13,23H2,1-2H3,(H,26,27)/t14-,18+/m0/s1
InChIKeyJSUXHWPNCURCKC-KBXCAEBGSA-N
MW361.49 g/mol
LogP4.42
Rot. Bonds7

About (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine

(2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine (PubChem CID 135291343) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine
PubChem CID135291343
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name(2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine
SMILESCC[C@H](C)[C@H](N)CNc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1
InChIInChI=1S/C22H27N5/c1-3-14(2)18(23)13-24-16-8-9-20-21(11-16)27-22(26-20)10-15-12-25-19-7-5-4-6-17(15)19/h4-9,11-12,14,18,24-25H,3,10,13,23H2,1-2H3,(H,26,27)/t14-,18+/m0/s1
InChIKeyJSUXHWPNCURCKC-KBXCAEBGSA-N
XLogP4.42
TPSA82.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethyl-3H-benzimidazol-5-yl)-2-(1H-indol-3-yl)acetamide
CID 110793188
3-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylbutanamide
CID 120503219
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine
CID 131941358
4-hydroxy-2-(1H-indol-3-ylmethyl)-1H-pyrimidin-6-one
CID 67282201
(2R)-2-amino-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 154912209
4-(1H-indol-3-yl)-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 51044500
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylpentanamide
CID 119859268
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-2-(1H-indol-3-yl)acetamide
CID 155945331
(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
CID 96657140
3-ethyl-1H-indole;methanamine
CID 142222050
(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54108140
1-(1H-indol-3-yl)butan-2-amine
CID 8367

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine?
The IUPAC name of (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine (CID 135291343) is (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine.
What is the SMILES notation for (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine?
The canonical SMILES for (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine is CC[C@H](C)[C@H](N)CNc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1.
What is the InChIKey of (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine?
The InChIKey is JSUXHWPNCURCKC-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H27N5/c1-3-14(2)18(23)13-24-16-8-9-20-21(11-16)27-22(26-20)10-15-12-25-19-7-5-4-6-17(15)19/h4-9,11-12,14,18,24-25H,3,10,13,23H2,1-2H3,(H,26,27)/t14-,18+/m0/s1.
What are the key properties of (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine?
(2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine has a molecular weight of 361.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-N-[2-(1H-indol-3-ylmethyl)-3H-benzimidazol-5-yl]-3-methylpentane-1,2-diamine is sourced from PubChem (CID 135291343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).