N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride

C21H23Cl2FN4O2 — CID 171762505

IUPACN-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCC1(O)CN[C@H](CNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN4O2.ClH/c22-16-4-2-1-3-14(16)18-15-7-12(23)5-6-17(15)27-19(18)20(28)25-9-13-8-21(29,10-24)11-26-13;/h1-7,13,26-27,29H,8-11,24H2,(H,25,28);1H/t13-,21?;/m0./s1
InChIKeyQVQDNAJZUDAFQM-KKRUKKEZSA-N
MW453.35 g/mol
LogP2.83
Rot. Bonds5

About N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride

N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 171762505) has the molecular formula C21H23Cl2FN4O2 and a molecular weight of 453.35 g/mol. Its IUPAC name is N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride
PubChem CID171762505
Molecular FormulaC21H23Cl2FN4O2
Molecular Weight453.35 g/mol
Exact Mass452.12
IUPAC NameN-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCC1(O)CN[C@H](CNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN4O2.ClH/c22-16-4-2-1-3-14(16)18-15-7-12(23)5-6-17(15)27-19(18)20(28)25-9-13-8-21(29,10-24)11-26-13;/h1-7,13,26-27,29H,8-11,24H2,(H,25,28);1H/t13-,21?;/m0./s1
InChIKeyQVQDNAJZUDAFQM-KKRUKKEZSA-N
XLogP2.83
TPSA103.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride (CID 171762505) is N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride is Cl.NCC1(O)CN[C@H](CNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2Cl)C1.
What is the InChIKey of N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is QVQDNAJZUDAFQM-KKRUKKEZSA-N. The full InChI is InChI=1S/C21H22ClFN4O2.ClH/c22-16-4-2-1-3-14(16)18-15-7-12(23)5-6-17(15)27-19(18)20(28)25-9-13-8-21(29,10-24)11-26-13;/h1-7,13,26-27,29H,8-11,24H2,(H,25,28);1H/t13-,21?;/m0./s1.
What are the key properties of N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride?
N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 453.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(aminomethyl)-4-hydroxypyrrolidin-2-yl]methyl]-3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 171762505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).