tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C31H37N5O3 — CID 135355541

IUPACtert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)ccc21
InChIInChI=1S/C31H37N5O3/c1-31(2,3)36(30(38)39)23-9-7-15-34(19-23)29(37)22-13-14-26-24(16-22)32-28(33(26)4)27-17-21-8-5-6-10-25(21)35(27)18-20-11-12-20/h5-6,8,10,13-14,16-17,20,23H,7,9,11-12,15,18-19H2,1-4H3,(H,38,39)/t23-/m1/s1
InChIKeyZYRYXDKUSULFPX-HSZRJFAPSA-N
MW527.67 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 135355541) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
PubChem CID135355541
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Nametert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCn1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)ccc21
InChIInChI=1S/C31H37N5O3/c1-31(2,3)36(30(38)39)23-9-7-15-34(19-23)29(37)22-13-14-26-24(16-22)32-28(33(26)4)27-17-21-8-5-6-10-25(21)35(27)18-20-11-12-20/h5-6,8,10,13-14,16-17,20,23H,7,9,11-12,15,18-19H2,1-4H3,(H,38,39)/t23-/m1/s1
InChIKeyZYRYXDKUSULFPX-HSZRJFAPSA-N
XLogP5.99
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
[(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
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366803
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
tert-butyl 3-[2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]-2-oxoethyl]azepane-1-carboxylate
CID 153167124
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927583
[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
CID 135355644
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
(3-amino-4-ethoxypiperidin-1-yl)-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703052
[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355666

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 135355541) is tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is Cn1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)ccc21.
What is the InChIKey of tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is ZYRYXDKUSULFPX-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-31(2,3)36(30(38)39)23-9-7-15-34(19-23)29(37)22-13-14-26-24(16-22)32-28(33(26)4)27-17-21-8-5-6-10-25(21)35(27)18-20-11-12-20/h5-6,8,10,13-14,16-17,20,23H,7,9,11-12,15,18-19H2,1-4H3,(H,38,39)/t23-/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 527.67 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135355541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).