4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

C27H32Cl2N6O3 — CID 45488878

IUPAC4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2cccc(Cl)c2Cl)CC1C
InChIInChI=1S/C27H32Cl2N6O3/c1-16(2)31-27(38)35-12-11-34(15-17(35)3)25(36)23(13-18-14-30-21-9-5-4-7-19(18)21)33-26(37)32-22-10-6-8-20(28)24(22)29/h4-10,14,16-17,23,30H,11-13,15H2,1-3H3,(H,31,38)(H2,32,33,37)
InChIKeyZPZCVPWRINTMSN-UHFFFAOYSA-N
MW559.50 g/mol
LogP4.86
Rot. Bonds6

About 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 45488878) has the molecular formula C27H32Cl2N6O3 and a molecular weight of 559.50 g/mol. Its IUPAC name is 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID45488878
Molecular FormulaC27H32Cl2N6O3
Molecular Weight559.50 g/mol
Exact Mass558.19
IUPAC Name4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2cccc(Cl)c2Cl)CC1C
InChIInChI=1S/C27H32Cl2N6O3/c1-16(2)31-27(38)35-12-11-34(15-17(35)3)25(36)23(13-18-14-30-21-9-5-4-7-19(18)21)33-26(37)32-22-10-6-8-20(28)24(22)29/h4-10,14,16-17,23,30H,11-13,15H2,1-3H3,(H,31,38)(H2,32,33,37)
InChIKeyZPZCVPWRINTMSN-UHFFFAOYSA-N
XLogP4.86
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (CID 45488878) is 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2cccc(Cl)c2Cl)CC1C.
What is the InChIKey of 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ZPZCVPWRINTMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O3/c1-16(2)31-27(38)35-12-11-34(15-17(35)3)25(36)23(13-18-14-30-21-9-5-4-7-19(18)21)33-26(37)32-22-10-6-8-20(28)24(22)29/h4-10,14,16-17,23,30H,11-13,15H2,1-3H3,(H,31,38)(H2,32,33,37).
What are the key properties of 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 559.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,3-dichlorophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 45488878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).