N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide

C16H20N2O3S2 — CID 154576561

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NCC3(O)CSCCSC3)[nH]c2c1
InChIInChI=1S/C16H20N2O3S2/c1-21-12-3-2-11-6-14(18-13(11)7-12)15(19)17-8-16(20)9-22-4-5-23-10-16/h2-3,6-7,18,20H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyHIRTZCTYHGKPOQ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.12
Rot. Bonds4

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 154576561) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide
PubChem CID154576561
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NCC3(O)CSCCSC3)[nH]c2c1
InChIInChI=1S/C16H20N2O3S2/c1-21-12-3-2-11-6-14(18-13(11)7-12)15(19)17-8-16(20)9-22-4-5-23-10-16/h2-3,6-7,18,20H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyHIRTZCTYHGKPOQ-UHFFFAOYSA-N
XLogP2.12
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-6-methoxy-1H-indole-2-carboxamide
CID 110833540
6-methoxy-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4905349
N-(2-benzamidoethyl)-6-methoxy-1H-indole-2-carboxamide
CID 134003045
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methoxy-1H-indole-2-carboxamide
CID 38420989
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6-methoxy-1H-indole-2-carboxamide
CID 99903134
6-methoxy-N-[(1-pyridin-4-yltriazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 121022286
N-[[4-(1-hydroxyethyl)phenyl]methyl]-6-methoxy-1H-indole-2-carboxamide
CID 75417280
6-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 39983983
N-(1-aminopropan-2-yl)-6-methoxy-1H-indole-2-carboxamide
CID 110833539
6-methoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]-1H-indole-2-carboxamide
CID 60515636
benzyl 2-[(6-methoxy-1H-indole-2-carbonyl)amino]acetate
CID 38424752
6-methoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55694524

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide (CID 154576561) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)NCC3(O)CSCCSC3)[nH]c2c1.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is HIRTZCTYHGKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-21-12-3-2-11-6-14(18-13(11)7-12)15(19)17-8-16(20)9-22-4-5-23-10-16/h2-3,6-7,18,20H,4-5,8-10H2,1H3,(H,17,19).
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 154576561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).