N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide

C25H21ClFN5O3S — CID 171479489

IUPACN-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCN(C(=O)c3sccc3F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H21ClFN5O3S/c26-15-1-6-20-18(11-15)21(12-28-20)31-25(35)30-17-4-2-16(3-5-17)29-23(33)14-7-9-32(13-14)24(34)22-19(27)8-10-36-22/h1-6,8,10-12,14,28H,7,9,13H2,(H,29,33)(H2,30,31,35)
InChIKeyIZGRESGWJGEIOM-UHFFFAOYSA-N
MW525.99 g/mol
LogP5.77
Rot. Bonds5

About N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide

N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 171479489) has the molecular formula C25H21ClFN5O3S and a molecular weight of 525.99 g/mol. Its IUPAC name is N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide
PubChem CID171479489
Molecular FormulaC25H21ClFN5O3S
Molecular Weight525.99 g/mol
Exact Mass525.10
IUPAC NameN-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCN(C(=O)c3sccc3F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H21ClFN5O3S/c26-15-1-6-20-18(11-15)21(12-28-20)31-25(35)30-17-4-2-16(3-5-17)29-23(33)14-7-9-32(13-14)24(34)22-19(27)8-10-36-22/h1-6,8,10-12,14,28H,7,9,13H2,(H,29,33)(H2,30,31,35)
InChIKeyIZGRESGWJGEIOM-UHFFFAOYSA-N
XLogP5.77
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
CID 175407715
1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269744
N-(3-chloro-4-fluorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075518
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
4-[(4-chlorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 66651371
1-(3-chlorobenzoyl)-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 113007193
N-(4-chloro-2-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26410092
1-(3-methylthiophene-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 17395338
N-(4-chlorophenyl)-1-(1H-indazole-4-carbonyl)piperidine-3-carboxamide
CID 121317957
1-(4-chlorobenzoyl)-N-(4-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 134062571

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide (CID 171479489) is N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(NC(=O)C2CCN(C(=O)c3sccc3F)C2)cc1)Nc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is IZGRESGWJGEIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3S/c26-15-1-6-20-18(11-15)21(12-28-20)31-25(35)30-17-4-2-16(3-5-17)29-23(33)14-7-9-32(13-14)24(34)22-19(27)8-10-36-22/h1-6,8,10-12,14,28H,7,9,13H2,(H,29,33)(H2,30,31,35).
What are the key properties of N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide?
N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 525.99 g/mol, XLogP of 5.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 171479489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).