benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride

C26H24ClN3O3 — CID 127035509

IUPACbenzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cn(C(=O)OCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H23N3O3.ClH/c27-23-14-21(23)18-10-12-19(13-11-18)28-25(30)22-15-29(24-9-5-4-8-20(22)24)26(31)32-16-17-6-2-1-3-7-17;/h1-13,15,21,23H,14,16,27H2,(H,28,30);1H/t21-,23+;/m0./s1
InChIKeyUQYUEHCERFPLOL-ITOBZAKTSA-N
MW461.95 g/mol
LogP5.31
Rot. Bonds5

About benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride

benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride (PubChem CID 127035509) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride
PubChem CID127035509
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Namebenzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride
SMILESCl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cn(C(=O)OCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H23N3O3.ClH/c27-23-14-21(23)18-10-12-19(13-11-18)28-25(30)22-15-29(24-9-5-4-8-20(22)24)26(31)32-16-17-6-2-1-3-7-17;/h1-13,15,21,23H,14,16,27H2,(H,28,30);1H/t21-,23+;/m0./s1
InChIKeyUQYUEHCERFPLOL-ITOBZAKTSA-N
XLogP5.31
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate
CID 127035496
N-[4-(2-aminocyclopropyl)phenyl]naphthalene-1-carboxamide;hydrochloride
CID 170691820
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 54577296
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-benzylindole-3-carboxamide
CID 55564494
N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 123542360
benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate
CID 54577513
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
CID 67883855
benzyl 4-bromoindole-1-carboxylate
CID 135393991

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride?
The IUPAC name of benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride (CID 127035509) is benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride is Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cn(C(=O)OCc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride?
The InChIKey is UQYUEHCERFPLOL-ITOBZAKTSA-N. The full InChI is InChI=1S/C26H23N3O3.ClH/c27-23-14-21(23)18-10-12-19(13-11-18)28-25(30)22-15-29(24-9-5-4-8-20(22)24)26(31)32-16-17-6-2-1-3-7-17;/h1-13,15,21,23H,14,16,27H2,(H,28,30);1H/t21-,23+;/m0./s1.
What are the key properties of benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride?
benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride has a molecular weight of 461.95 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]indole-1-carboxylate;hydrochloride is sourced from PubChem (CID 127035509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).