N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

C30H32ClN5O2 — CID 162659514

IUPACN-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(NC(=O)c3ccc(CN4CCCC4)cc3)ccc21
InChIInChI=1S/C30H32ClN5O2/c1-2-36-20-27(34-30(38)32-18-21-7-11-24(31)12-8-21)26-17-25(13-14-28(26)36)33-29(37)23-9-5-22(6-10-23)19-35-15-3-4-16-35/h5-14,17,20H,2-4,15-16,18-19H2,1H3,(H,33,37)(H2,32,34,38)
InChIKeyUNNVPNDNHYUETQ-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.48
Rot. Bonds8

About N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 162659514) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID162659514
Molecular FormulaC30H32ClN5O2
Molecular Weight530.07 g/mol
Exact Mass529.22
IUPAC NameN-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(NC(=O)c3ccc(CN4CCCC4)cc3)ccc21
InChIInChI=1S/C30H32ClN5O2/c1-2-36-20-27(34-30(38)32-18-21-7-11-24(31)12-8-21)26-17-25(13-14-28(26)36)33-29(37)23-9-5-22(6-10-23)19-35-15-3-4-16-35/h5-14,17,20H,2-4,15-16,18-19H2,1H3,(H,33,37)(H2,32,34,38)
InChIKeyUNNVPNDNHYUETQ-UHFFFAOYSA-N
XLogP6.48
TPSA78.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-cyclopropylbenzamide
CID 118022832
1-[(4-carbamoylphenyl)methyl]-N-(3,5-dichloro-4-pyridinyl)-3-methylindole-6-carboxamide
CID 44298227
3-chloro-N-((1R,2S)-2-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 44432536
3-chloro-N-((1R,2S)-2-(4-(2-oxopyrrolidin-1-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11340558
1-[1-(6-Chloro-1H-indole-3-carbonyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 16059348
3-chloro-N-((1R,2S)-2-(4-(2-oxo-tetrahydropyrimidin-1(2H)-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 44432528
3-chloro-N-((3R,4S)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)-1H-indole-6-carboxamide
CID 44434817
N-((3R,4S)-1-acetyl-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)-3-chloro-1H-indole-6-carboxamide
CID 44434819
Benzamide, 4-chloro-N-(1-(2-(1-methyl-1H-indol-3-yl)ethyl)-4-piperidinyl)-
CID 213642
4-Chloro-N-[2-(1H-indol-3-yl)-ethyl]-N-(8-methyl-8-aza-bicyclo[3.2.1]oct-2-en-3-yl)-benzamide
CID 2870044
(4-Chlorophenyl)-[8-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl]methanone;hydrochloride
CID 44534430
4-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]methyl]-N-methylpyridine-2-carboxamide
CID 145979395

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 162659514) is N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(NC(=O)c3ccc(CN4CCCC4)cc3)ccc21.
What is the InChIKey of N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is UNNVPNDNHYUETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-2-36-20-27(34-30(38)32-18-21-7-11-24(31)12-8-21)26-17-25(13-14-28(26)36)33-29(37)23-9-5-22(6-10-23)19-35-15-3-4-16-35/h5-14,17,20H,2-4,15-16,18-19H2,1H3,(H,33,37)(H2,32,34,38).
What are the key properties of N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 530.07 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethylindol-5-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 162659514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).