(3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one

C23H30N4OS — CID 142189882

IUPAC(3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S)cc32)c(C)c1CN1CCC(C)N[C@@H](C)C1
InChIInChI=1S/C23H30N4OS/c1-13-7-8-27(11-14(2)24-13)12-20-15(3)22(25-16(20)4)10-19-18-9-17(29)5-6-21(18)26-23(19)28/h5-6,9-10,13-14,24-25,29H,7-8,11-12H2,1-4H3,(H,26,28)/b19-10-/t13?,14-/m0/s1
InChIKeyYLIAYCCJKWENEK-FVWOXCMQSA-N
MW410.59 g/mol
LogP3.99
Rot. Bonds3

About (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one

(3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one (PubChem CID 142189882) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one
PubChem CID142189882
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name(3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S)cc32)c(C)c1CN1CCC(C)N[C@@H](C)C1
InChIInChI=1S/C23H30N4OS/c1-13-7-8-27(11-14(2)24-13)12-20-15(3)22(25-16(20)4)10-19-18-9-17(29)5-6-21(18)26-23(19)28/h5-6,9-10,13-14,24-25,29H,7-8,11-12H2,1-4H3,(H,26,28)/b19-10-/t13?,14-/m0/s1
InChIKeyYLIAYCCJKWENEK-FVWOXCMQSA-N
XLogP3.99
TPSA60.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one (CID 142189882) is (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S)cc32)c(C)c1CN1CCC(C)N[C@@H](C)C1.
What is the InChIKey of (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one?
The InChIKey is YLIAYCCJKWENEK-FVWOXCMQSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-13-7-8-27(11-14(2)24-13)12-20-15(3)22(25-16(20)4)10-19-18-9-17(29)5-6-21(18)26-23(19)28/h5-6,9-10,13-14,24-25,29H,7-8,11-12H2,1-4H3,(H,26,28)/b19-10-/t13?,14-/m0/s1.
What are the key properties of (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one?
(3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one has a molecular weight of 410.59 g/mol, XLogP of 3.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[[(3S)-3,5-dimethyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-sulfanyl-1H-indol-2-one is sourced from PubChem (CID 142189882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).