4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

C23H34BrN5O4S — CID 68564105

IUPAC4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)N4CCN(S(=O)(=O)N(C)C)CC4)[nH]c3cc2Br)CC1
InChIInChI=1S/C23H34BrN5O4S/c1-16(2)27-7-5-18(6-8-27)33-22-14-17-13-21(25-20(17)15-19(22)24)23(30)28-9-11-29(12-10-28)34(31,32)26(3)4/h13-16,18,25H,5-12H2,1-4H3
InChIKeyDXIUQVLETJKHDI-UHFFFAOYSA-N
MW556.53 g/mol
LogP2.75
Rot. Bonds6

About 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 68564105) has the molecular formula C23H34BrN5O4S and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID68564105
Molecular FormulaC23H34BrN5O4S
Molecular Weight556.53 g/mol
Exact Mass555.15
IUPAC Name4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCC(C)N1CCC(Oc2cc3cc(C(=O)N4CCN(S(=O)(=O)N(C)C)CC4)[nH]c3cc2Br)CC1
InChIInChI=1S/C23H34BrN5O4S/c1-16(2)27-7-5-18(6-8-27)33-22-14-17-13-21(25-20(17)15-19(22)24)23(30)28-9-11-29(12-10-28)34(31,32)26(3)4/h13-16,18,25H,5-12H2,1-4H3
InChIKeyDXIUQVLETJKHDI-UHFFFAOYSA-N
XLogP2.75
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 68564105) is 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide is CC(C)N1CCC(Oc2cc3cc(C(=O)N4CCN(S(=O)(=O)N(C)C)CC4)[nH]c3cc2Br)CC1.
What is the InChIKey of 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is DXIUQVLETJKHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrN5O4S/c1-16(2)27-7-5-18(6-8-27)33-22-14-17-13-21(25-20(17)15-19(22)24)23(30)28-9-11-29(12-10-28)34(31,32)26(3)4/h13-16,18,25H,5-12H2,1-4H3.
What are the key properties of 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 556.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 68564105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).