N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide

C31H31ClN6O — CID 135355617

IUPACN'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide
SMILESCn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCCC(/N=C(/N)CCl)C3)ccc21
InChIInChI=1S/C31H31ClN6O/c1-36-27-14-13-23(31(39)37-15-7-11-24(20-37)34-29(33)18-32)16-25(27)35-30(36)28-17-22-10-5-6-12-26(22)38(28)19-21-8-3-2-4-9-21/h2-6,8-10,12-14,16-17,24H,7,11,15,18-20H2,1H3,(H2,33,34)
InChIKeyQKGMKJUZKXXCDZ-UHFFFAOYSA-N
MW539.08 g/mol
LogP5.44
Rot. Bonds6

About N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide

N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide (PubChem CID 135355617) has the molecular formula C31H31ClN6O and a molecular weight of 539.08 g/mol. Its IUPAC name is N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide
PubChem CID135355617
Molecular FormulaC31H31ClN6O
Molecular Weight539.08 g/mol
Exact Mass538.22
IUPAC NameN'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide
SMILESCn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCCC(/N=C(/N)CCl)C3)ccc21
InChIInChI=1S/C31H31ClN6O/c1-36-27-14-13-23(31(39)37-15-7-11-24(20-37)34-29(33)18-32)16-25(27)35-30(36)28-17-22-10-5-6-12-26(22)38(28)19-21-8-3-2-4-9-21/h2-6,8-10,12-14,16-17,24H,7,11,15,18-20H2,1H3,(H2,33,34)
InChIKeyQKGMKJUZKXXCDZ-UHFFFAOYSA-N
XLogP5.44
TPSA81.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-tert-butylcarbamic acid
CID 135355528
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355666
[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355683
tert-butyl-[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703163
tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927598
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075
tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355541
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(1-propan-2-ylindol-2-yl)benzimidazol-5-yl]methanone
CID 135355682
(3-amino-4-ethoxypiperidin-1-yl)-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703052
[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703090
tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927583

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide?
The IUPAC name of N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide (CID 135355617) is N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide?
The canonical SMILES for N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide is Cn1c(-c2cc3ccccc3n2Cc2ccccc2)nc2cc(C(=O)N3CCCC(/N=C(/N)CCl)C3)ccc21.
What is the InChIKey of N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide?
The InChIKey is QKGMKJUZKXXCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O/c1-36-27-14-13-23(31(39)37-15-7-11-24(20-37)34-29(33)18-32)16-25(27)35-30(36)28-17-22-10-5-6-12-26(22)38(28)19-21-8-3-2-4-9-21/h2-6,8-10,12-14,16-17,24H,7,11,15,18-20H2,1H3,(H2,33,34).
What are the key properties of N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide?
N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide has a molecular weight of 539.08 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(1-benzylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]-2-chloroethanimidamide is sourced from PubChem (CID 135355617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).