3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C29H35BrN8O2 — CID 177170687

IUPAC3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCn1ncc2c1CN(C(=O)c1cc(Br)c3c(c1)cc(C1=CCCN(C(=O)CCN(N)/C=C\N)C1)n3CC1CC1)C2
InChIInChI=1S/C29H35BrN8O2/c1-34-26-18-36(17-23(26)14-33-34)29(40)22-11-21-13-25(38(15-19-4-5-19)28(21)24(30)12-22)20-3-2-8-35(16-20)27(39)6-9-37(32)10-7-31/h3,7,10-14,19H,2,4-6,8-9,15-18,31-32H2,1H3/b10-7-
InChIKeyGTCXBEPWHCDPBC-YFHOEESVSA-N
MW607.56 g/mol
LogP3.31
Rot. Bonds8

About 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 177170687) has the molecular formula C29H35BrN8O2 and a molecular weight of 607.56 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID177170687
Molecular FormulaC29H35BrN8O2
Molecular Weight607.56 g/mol
Exact Mass606.21
IUPAC Name3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCn1ncc2c1CN(C(=O)c1cc(Br)c3c(c1)cc(C1=CCCN(C(=O)CCN(N)/C=C\N)C1)n3CC1CC1)C2
InChIInChI=1S/C29H35BrN8O2/c1-34-26-18-36(17-23(26)14-33-34)29(40)22-11-21-13-25(38(15-19-4-5-19)28(21)24(30)12-22)20-3-2-8-35(16-20)27(39)6-9-37(32)10-7-31/h3,7,10-14,19H,2,4-6,8-9,15-18,31-32H2,1H3/b10-7-
InChIKeyGTCXBEPWHCDPBC-YFHOEESVSA-N
XLogP3.31
TPSA118.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 177170687) is 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is Cn1ncc2c1CN(C(=O)c1cc(Br)c3c(c1)cc(C1=CCCN(C(=O)CCN(N)/C=C\N)C1)n3CC1CC1)C2.
What is the InChIKey of 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is GTCXBEPWHCDPBC-YFHOEESVSA-N. The full InChI is InChI=1S/C29H35BrN8O2/c1-34-26-18-36(17-23(26)14-33-34)29(40)22-11-21-13-25(38(15-19-4-5-19)28(21)24(30)12-22)20-3-2-8-35(16-20)27(39)6-9-37(32)10-7-31/h3,7,10-14,19H,2,4-6,8-9,15-18,31-32H2,1H3/b10-7-.
What are the key properties of 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 607.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-aminoethenyl]amino]-1-[5-[7-bromo-1-(cyclopropylmethyl)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 177170687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).