5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide

C18H20ClN5O3 — CID 97266690

IUPAC5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide
SMILESCOCCn1c(C(=O)Nc2n[nH]c([C@@H]3CCCO3)n2)cc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN5O3/c1-26-8-6-24-13-5-4-12(19)9-11(13)10-14(24)17(25)21-18-20-16(22-23-18)15-3-2-7-27-15/h4-5,9-10,15H,2-3,6-8H2,1H3,(H2,20,21,22,23,25)/t15-/m0/s1
InChIKeyKQWZUDOAMILFBD-HNNXBMFYSA-N
MW389.84 g/mol
LogP3.16
Rot. Bonds6

About 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide

5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide (PubChem CID 97266690) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide
PubChem CID97266690
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide
SMILESCOCCn1c(C(=O)Nc2n[nH]c([C@@H]3CCCO3)n2)cc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN5O3/c1-26-8-6-24-13-5-4-12(19)9-11(13)10-14(24)17(25)21-18-20-16(22-23-18)15-3-2-7-27-15/h4-5,9-10,15H,2-3,6-8H2,1H3,(H2,20,21,22,23,25)/t15-/m0/s1
InChIKeyKQWZUDOAMILFBD-HNNXBMFYSA-N
XLogP3.16
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide?
The IUPAC name of 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide (CID 97266690) is 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide.
What is the SMILES notation for 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide?
The canonical SMILES for 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide is COCCn1c(C(=O)Nc2n[nH]c([C@@H]3CCCO3)n2)cc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide?
The InChIKey is KQWZUDOAMILFBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-26-8-6-24-13-5-4-12(19)9-11(13)10-14(24)17(25)21-18-20-16(22-23-18)15-3-2-7-27-15/h4-5,9-10,15H,2-3,6-8H2,1H3,(H2,20,21,22,23,25)/t15-/m0/s1.
What are the key properties of 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide?
5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide has a molecular weight of 389.84 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methoxyethyl)-N-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]indole-2-carboxamide is sourced from PubChem (CID 97266690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).