N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide

C19H17ClN4O2S — CID 57436476

IUPACN-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCNc3nsc4ccc(Cl)cc34)cc2c1
InChIInChI=1S/C19H17ClN4O2S/c1-26-13-3-4-15-11(8-13)9-16(23-15)19(25)22-7-6-21-18-14-10-12(20)2-5-17(14)27-24-18/h2-5,8-10,23H,6-7H2,1H3,(H,21,24)(H,22,25)
InChIKeySSMDACNDMJKNPN-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.28
Rot. Bonds6

About N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide

N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 57436476) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide
PubChem CID57436476
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCCNc3nsc4ccc(Cl)cc34)cc2c1
InChIInChI=1S/C19H17ClN4O2S/c1-26-13-3-4-15-11(8-13)9-16(23-15)19(25)22-7-6-21-18-14-10-12(20)2-5-17(14)27-24-18/h2-5,8-10,23H,6-7H2,1H3,(H,21,24)(H,22,25)
InChIKeySSMDACNDMJKNPN-UHFFFAOYSA-N
XLogP4.28
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methoxy-1H-indole-2-carboxamide
CID 11853715
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide
CID 11854233
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207205
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
5-methoxy-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207269
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 57436494
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane
CID 143285535
(6-chloro-1H-indol-2-yl)-(5-methoxy-1H-indol-2-yl)methanone
CID 11688408
5-methoxy-N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 2742916
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173
6-chloro-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207539

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide (CID 57436476) is N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NCCNc3nsc4ccc(Cl)cc34)cc2c1.
What is the InChIKey of N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is SSMDACNDMJKNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-26-13-3-4-15-11(8-13)9-16(23-15)19(25)22-7-6-21-18-14-10-12(20)2-5-17(14)27-24-18/h2-5,8-10,23H,6-7H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide?
N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 57436476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).