5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

C25H29ClN4O6S — CID 70981168

IUPAC5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2c(NC3CCOCC3)cc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccccc2)C1
InChIInChI=1S/C25H29ClN4O6S/c26-16-12-20-22(21(13-16)28-17-6-9-34-10-7-17)29-23(25(27)31)24(20)37(32,33)30-8-11-35-19(14-30)15-36-18-4-2-1-3-5-18/h1-5,12-13,17,19,28-29H,6-11,14-15H2,(H2,27,31)
InChIKeyJRZZPMZRDIKRME-UHFFFAOYSA-N
MW549.05 g/mol
LogP2.98
Rot. Bonds8

About 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 70981168) has the molecular formula C25H29ClN4O6S and a molecular weight of 549.05 g/mol. Its IUPAC name is 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
PubChem CID70981168
Molecular FormulaC25H29ClN4O6S
Molecular Weight549.05 g/mol
Exact Mass548.15
IUPAC Name5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2c(NC3CCOCC3)cc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccccc2)C1
InChIInChI=1S/C25H29ClN4O6S/c26-16-12-20-22(21(13-16)28-17-6-9-34-10-7-17)29-23(25(27)31)24(20)37(32,33)30-8-11-35-19(14-30)15-36-18-4-2-1-3-5-18/h1-5,12-13,17,19,28-29H,6-11,14-15H2,(H2,27,31)
InChIKeyJRZZPMZRDIKRME-UHFFFAOYSA-N
XLogP2.98
TPSA135.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 70981168) is 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2c(NC3CCOCC3)cc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccccc2)C1.
What is the InChIKey of 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is JRZZPMZRDIKRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O6S/c26-16-12-20-22(21(13-16)28-17-6-9-34-10-7-17)29-23(25(27)31)24(20)37(32,33)30-8-11-35-19(14-30)15-36-18-4-2-1-3-5-18/h1-5,12-13,17,19,28-29H,6-11,14-15H2,(H2,27,31).
What are the key properties of 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 549.05 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(oxan-4-ylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70981168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).