(3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

C27H35N5O4S — CID 23518506

IUPAC(3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2
InChIInChI=1S/C27H35N5O4S/c1-18(33)32-14-12-31(13-15-32)11-5-7-21-20-6-3-4-8-24(20)29-26(21)17-23-22-16-19(37(35,36)28-2)9-10-25(22)30-27(23)34/h9-10,16-17,28-29H,3-8,11-15H2,1-2H3,(H,30,34)/b23-17-
InChIKeyNHYSPGCAHBHQND-QJOMJCCJSA-N
MW525.68 g/mol
LogP2.39
Rot. Bonds7

About (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

(3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 23518506) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
PubChem CID23518506
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Name(3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2
InChIInChI=1S/C27H35N5O4S/c1-18(33)32-14-12-31(13-15-32)11-5-7-21-20-6-3-4-8-24(20)29-26(21)17-23-22-16-19(37(35,36)28-2)9-10-25(22)30-27(23)34/h9-10,16-17,28-29H,3-8,11-15H2,1-2H3,(H,30,34)/b23-17-
InChIKeyNHYSPGCAHBHQND-QJOMJCCJSA-N
XLogP2.39
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide with MolForge

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Related Compounds

SU11274
CID 9549297
Oxsi-2
CID 6419747
SU6656
CID 5312137
Indolin-2-one deriv. 4c
CID 5329156
Indolyl quinolinone deriv. 14
CID 5329380
3-[5-(piperazine-1-sulfonyl)-1H-indol-2-yl]-1,2-dihydroquinolin-2-one
CID 5329381
Indolyl quinolinone deriv. 16
CID 5329382
Indolyl quinolinone deriv. 17
CID 5329383
(3Z)-N-methyl-2-oxo-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331096
(3Z)-N,N-dimethyl-2-oxo-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331097
(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 23647616
(3Z)-3-({3,5-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrol-2-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5329100

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 23518506) is (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2.
What is the InChIKey of (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is NHYSPGCAHBHQND-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-18(33)32-14-12-31(13-15-32)11-5-7-21-20-6-3-4-8-24(20)29-26(21)17-23-22-16-19(37(35,36)28-2)9-10-25(22)30-27(23)34/h9-10,16-17,28-29H,3-8,11-15H2,1-2H3,(H,30,34)/b23-17-.
What are the key properties of (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?
(3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 525.68 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[3-(4-acetylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 23518506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).