N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H28N2O4 — CID 126607362

IUPACN-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2cc([C@H]3CC(NC(=O)c4ccc5c(c4)OCCO5)CCC3C)[nH]c2c1
InChIInChI=1S/C25H28N2O4/c1-15-3-6-18(26-25(28)17-5-8-23-24(12-17)31-10-9-30-23)13-20(15)22-11-16-4-7-19(29-2)14-21(16)27-22/h4-5,7-8,11-12,14-15,18,20,27H,3,6,9-10,13H2,1-2H3,(H,26,28)/t15?,18?,20-/m0/s1
InChIKeyWMWGRVSWHYHSOM-UPQHMETBSA-N
MW420.51 g/mol
LogP4.65
Rot. Bonds4

About N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 126607362) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID126607362
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2cc([C@H]3CC(NC(=O)c4ccc5c(c4)OCCO5)CCC3C)[nH]c2c1
InChIInChI=1S/C25H28N2O4/c1-15-3-6-18(26-25(28)17-5-8-23-24(12-17)31-10-9-30-23)13-20(15)22-11-16-4-7-19(29-2)14-21(16)27-22/h4-5,7-8,11-12,14-15,18,20,27H,3,6,9-10,13H2,1-2H3,(H,26,28)/t15?,18?,20-/m0/s1
InChIKeyWMWGRVSWHYHSOM-UPQHMETBSA-N
XLogP4.65
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 126607362) is N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc2cc([C@H]3CC(NC(=O)c4ccc5c(c4)OCCO5)CCC3C)[nH]c2c1.
What is the InChIKey of N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WMWGRVSWHYHSOM-UPQHMETBSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15-3-6-18(26-25(28)17-5-8-23-24(12-17)31-10-9-30-23)13-20(15)22-11-16-4-7-19(29-2)14-21(16)27-22/h4-5,7-8,11-12,14-15,18,20,27H,3,6,9-10,13H2,1-2H3,(H,26,28)/t15?,18?,20-/m0/s1.
What are the key properties of N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(6-methoxy-1H-indol-2-yl)-4-methylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 126607362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).