1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea

C27H18ClN5O2S — CID 172803954

IUPAC1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea
SMILESO=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C27H18ClN5O2S/c28-15-6-5-7-16(12-15)31-27(36)32-33-25(34)23(19-13-29-21-10-3-1-8-17(19)21)24(26(33)35)20-14-30-22-11-4-2-9-18(20)22/h1-14,29-30H,(H2,31,32,36)
InChIKeyRGALWABXPZREER-UHFFFAOYSA-N
MW511.99 g/mol
LogP5.48
Rot. Bonds4

About 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea

1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea (PubChem CID 172803954) has the molecular formula C27H18ClN5O2S and a molecular weight of 511.99 g/mol. Its IUPAC name is 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea
PubChem CID172803954
Molecular FormulaC27H18ClN5O2S
Molecular Weight511.99 g/mol
Exact Mass511.09
IUPAC Name1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea
SMILESO=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C27H18ClN5O2S/c28-15-6-5-7-16(12-15)31-27(36)32-33-25(34)23(19-13-29-21-10-3-1-8-17(19)21)24(26(33)35)20-14-30-22-11-4-2-9-18(20)22/h1-14,29-30H,(H2,31,32,36)
InChIKeyRGALWABXPZREER-UHFFFAOYSA-N
XLogP5.48
TPSA93.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea
CID 172699547
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
N-(3-chlorophenyl)-4-(1H-indol-3-ylmethyl)piperazine-1-carboxamide
CID 110397486
N-(3-chlorophenyl)-1H-indol-3-amine
CID 144941155
N-(3-chlorophenyl)-4-(1H-indol-3-yl)butanamide
CID 7900117
N-(3-chlorophenyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24948900
N-(3-chlorophenyl)-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 113007151
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3984868
(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2108628
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
2-(6-chloro-1H-indol-3-yl)-N-(3-chlorophenyl)-2-oxoacetamide
CID 113208837
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea (CID 172803954) is 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea is O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea?
The InChIKey is RGALWABXPZREER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5O2S/c28-15-6-5-7-16(12-15)31-27(36)32-33-25(34)23(19-13-29-21-10-3-1-8-17(19)21)24(26(33)35)20-14-30-22-11-4-2-9-18(20)22/h1-14,29-30H,(H2,31,32,36).
What are the key properties of 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea?
1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea has a molecular weight of 511.99 g/mol, XLogP of 5.48, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 172803954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).