3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide

C31H40ClN3O5S — CID 90096539

IUPAC3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide
SMILESCOCCc1ccc(-c2[nH]c3cc(S(=O)(=O)NC4CCC(C(=O)N5CCOCC5C(C)C)CC4)ccc3c2Cl)cc1
InChIInChI=1S/C31H40ClN3O5S/c1-20(2)28-19-40-17-15-35(28)31(36)23-8-10-24(11-9-23)34-41(37,38)25-12-13-26-27(18-25)33-30(29(26)32)22-6-4-21(5-7-22)14-16-39-3/h4-7,12-13,18,20,23-24,28,33-34H,8-11,14-17,19H2,1-3H3
InChIKeyVQFOXMSBZBLRCO-UHFFFAOYSA-N
MW602.20 g/mol
LogP5.40
Rot. Bonds9

About 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide

3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide (PubChem CID 90096539) has the molecular formula C31H40ClN3O5S and a molecular weight of 602.20 g/mol. Its IUPAC name is 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide
PubChem CID90096539
Molecular FormulaC31H40ClN3O5S
Molecular Weight602.20 g/mol
Exact Mass601.24
IUPAC Name3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide
SMILESCOCCc1ccc(-c2[nH]c3cc(S(=O)(=O)NC4CCC(C(=O)N5CCOCC5C(C)C)CC4)ccc3c2Cl)cc1
InChIInChI=1S/C31H40ClN3O5S/c1-20(2)28-19-40-17-15-35(28)31(36)23-8-10-24(11-9-23)34-41(37,38)25-12-13-26-27(18-25)33-30(29(26)32)22-6-4-21(5-7-22)14-16-39-3/h4-7,12-13,18,20,23-24,28,33-34H,8-11,14-17,19H2,1-3H3
InChIKeyVQFOXMSBZBLRCO-UHFFFAOYSA-N
XLogP5.40
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.20
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide?
The IUPAC name of 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide (CID 90096539) is 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide.
What is the SMILES notation for 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide?
The canonical SMILES for 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide is COCCc1ccc(-c2[nH]c3cc(S(=O)(=O)NC4CCC(C(=O)N5CCOCC5C(C)C)CC4)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide?
The InChIKey is VQFOXMSBZBLRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O5S/c1-20(2)28-19-40-17-15-35(28)31(36)23-8-10-24(11-9-23)34-41(37,38)25-12-13-26-27(18-25)33-30(29(26)32)22-6-4-21(5-7-22)14-16-39-3/h4-7,12-13,18,20,23-24,28,33-34H,8-11,14-17,19H2,1-3H3.
What are the key properties of 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide?
3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide has a molecular weight of 602.20 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(2-methoxyethyl)phenyl]-N-[4-(3-propan-2-ylmorpholine-4-carbonyl)cyclohexyl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 90096539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).