tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate

C33H40N4O3 — CID 153167124

IUPACtert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate
SMILESCn1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)ccc21
InChIInChI=1S/C33H40N4O3/c1-33(2,3)40-32(39)36-16-8-7-9-23(20-36)17-30(38)25-14-15-28-26(18-25)34-31(35(28)4)29-19-24-10-5-6-11-27(24)37(29)21-22-12-13-22/h5-6,10-11,14-15,18-19,22-23H,7-9,12-13,16-17,20-21H2,1-4H3
InChIKeyWDMFXNFLRTZVIN-UHFFFAOYSA-N
MW540.71 g/mol
LogP7.22
Rot. Bonds6

About tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate

tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate (PubChem CID 153167124) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate
PubChem CID153167124
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Nametert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate
SMILESCn1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)ccc21
InChIInChI=1S/C33H40N4O3/c1-33(2,3)40-32(39)36-16-8-7-9-23(20-36)17-30(38)25-14-15-28-26(18-25)34-31(35(28)4)29-19-24-10-5-6-11-27(24)37(29)21-22-12-13-22/h5-6,10-11,14-15,18-19,22-23H,7-9,12-13,16-17,20-21H2,1-4H3
InChIKeyWDMFXNFLRTZVIN-UHFFFAOYSA-N
XLogP7.22
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355541
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129230076
tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927583
2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one
CID 153031535
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
CID 142741788
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
tert-butyl N-[(3R)-1-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927598
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366803
tert-butyl N-[(2R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamate
CID 170603944
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate
CID 175100624
tert-butyl N-[(3S,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamate
CID 139477718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate (CID 153167124) is tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate is Cn1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)ccc21.
What is the InChIKey of tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate?
The InChIKey is WDMFXNFLRTZVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-33(2,3)40-32(39)36-16-8-7-9-23(20-36)17-30(38)25-14-15-28-26(18-25)34-31(35(28)4)29-19-24-10-5-6-11-27(24)37(29)21-22-12-13-22/h5-6,10-11,14-15,18-19,22-23H,7-9,12-13,16-17,20-21H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate?
tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate has a molecular weight of 540.71 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate is sourced from PubChem (CID 153167124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).