N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide

C28H37ClN4O3 — CID 169211158

IUPACN-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide
SMILESCCc1cc(Cl)c(OC)c(N2CCN(C(CC)[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C28H37ClN4O3/c1-4-19-16-21(29)27(36-3)25(17-19)33-14-12-32(13-15-33)24(5-2)26(34)10-11-30-28(35)23-18-20-8-6-7-9-22(20)31-23/h6-9,16-18,24,26,31,34H,4-5,10-15H2,1-3H3,(H,30,35)/t24?,26-/m1/s1
InChIKeyBEBISMAFOGODOY-JUERFOTFSA-N
MW513.08 g/mol
LogP4.47
Rot. Bonds10

About N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide

N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide (PubChem CID 169211158) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide
PubChem CID169211158
Molecular FormulaC28H37ClN4O3
Molecular Weight513.08 g/mol
Exact Mass512.26
IUPAC NameN-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide
SMILESCCc1cc(Cl)c(OC)c(N2CCN(C(CC)[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIInChI=1S/C28H37ClN4O3/c1-4-19-16-21(29)27(36-3)25(17-19)33-14-12-32(13-15-33)24(5-2)26(34)10-11-30-28(35)23-18-20-8-6-7-9-22(20)31-23/h6-9,16-18,24,26,31,34H,4-5,10-15H2,1-3H3,(H,30,35)/t24?,26-/m1/s1
InChIKeyBEBISMAFOGODOY-JUERFOTFSA-N
XLogP4.47
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
CID 130431329
N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431295
N-[5-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]pentyl]-1H-indole-2-carboxamide
CID 165112161
N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
CID 146451664
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide
CID 42626380
1-(3-chloro-5-ethyl-2-methoxyphenyl)-4-methylpiperazine
CID 155552695
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 39990796
N-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9483409
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 174673242
N-[4-[4-(5-chloro-1-ethyl-6-methoxycyclohexa-2,4-dien-1-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
CID 162476810
2-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 130431320
N-[3-(2-methoxyethoxy)propyl]-1H-indole-2-carboxamide
CID 51979700

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide (CID 169211158) is N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide is CCc1cc(Cl)c(OC)c(N2CCN(C(CC)[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1.
What is the InChIKey of N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide?
The InChIKey is BEBISMAFOGODOY-JUERFOTFSA-N. The full InChI is InChI=1S/C28H37ClN4O3/c1-4-19-16-21(29)27(36-3)25(17-19)33-14-12-32(13-15-33)24(5-2)26(34)10-11-30-28(35)23-18-20-8-6-7-9-22(20)31-23/h6-9,16-18,24,26,31,34H,4-5,10-15H2,1-3H3,(H,30,35)/t24?,26-/m1/s1.
What are the key properties of N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide?
N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide has a molecular weight of 513.08 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxyhexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 169211158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).