(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

C21H21ClN6O2S — CID 40986154

IUPAC(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
SMILESCOc1ccc2c(CCNC(=O)[C@H](C)Sc3nnnn3-c3ccc(Cl)cc3)c[nH]c2c1
InChIInChI=1S/C21H21ClN6O2S/c1-13(31-21-25-26-27-28(21)16-5-3-15(22)4-6-16)20(29)23-10-9-14-12-24-19-11-17(30-2)7-8-18(14)19/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,29)/t13-/m0/s1
InChIKeyBKXYJOVOEWFPAY-ZDUSSCGKSA-N
MW456.96 g/mol
LogP3.65
Rot. Bonds8

About (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide (PubChem CID 40986154) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
PubChem CID40986154
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
SMILESCOc1ccc2c(CCNC(=O)[C@H](C)Sc3nnnn3-c3ccc(Cl)cc3)c[nH]c2c1
InChIInChI=1S/C21H21ClN6O2S/c1-13(31-21-25-26-27-28(21)16-5-3-15(22)4-6-16)20(29)23-10-9-14-12-24-19-11-17(30-2)7-8-18(14)19/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,29)/t13-/m0/s1
InChIKeyBKXYJOVOEWFPAY-ZDUSSCGKSA-N
XLogP3.65
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4896882
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 4894587
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234344
(2R)-N-(2,5-dichlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618637
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4899477
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8858713
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8684400
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
(2S)-N-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464745
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 16569702
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2S)-N-propyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 9382473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide (CID 40986154) is (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide is COc1ccc2c(CCNC(=O)[C@H](C)Sc3nnnn3-c3ccc(Cl)cc3)c[nH]c2c1.
What is the InChIKey of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is BKXYJOVOEWFPAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-13(31-21-25-26-27-28(21)16-5-3-15(22)4-6-16)20(29)23-10-9-14-12-24-19-11-17(30-2)7-8-18(14)19/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide?
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 456.96 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 40986154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).